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- Double-bond stereo
N-(2-{(2E)-2-[1-(4-Chlorophenyl)ethylidene]hydrazino}-2-oxoethyl)-4-fluorobenzamide
Clc2ccc(/C(=N/NC(=O)CNC(=O)c1ccc(F)cc1)C)cc2
InChI=1S/C17H15ClFN3O2/c1-11(12-2-6-14(18)7-3-12)21-22-16(23)10-20-17(24)13-4-8-15(19)9-5-13/h2-9H,10H2,1H3,(H,20,24)(H,22,23)/b21-11+
XIYZFSZCCKFDKX-SRZZPIQSSA-N
CSID:7908112, http://www.chemspider.com/Chemical-Structure.7908112.html (accessed 06:13, May 29, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.79 (Adapted Stein & Brown method) Melting Pt (deg C): 236.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.3E-012 (Modified Grain method) Subcooled liquid VP: 1.39E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 10.6 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83.768 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.79E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.151E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -9.626 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2003 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7629 (months ) Biowin4 (Primary Survey Model) : 3.3995 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0568 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9511 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.85E-007 Pa (1.39E-009 mm Hg) Log Koa (Koawin est ): 12.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.2 Octanol/air (Koa) model: 1.89 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.9113 E-12 cm3/molecule-sec Half-Life = 0.597 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.166 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.78E+004 Log Koc: 4.577 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.807 (BCF = 64.09) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 5.79E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.886E+008 hours (7.857E+006 days) Half-Life from Model Lake : 2.057E+009 hours (8.572E+007 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0249 14.3 1000 Water 10.1 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.476 1.3e+004 0 Persistence Time: 2.63e+003 hr
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